6-[(4-methylphenyl)methyl]benzo[c][2,1]benzoxaphosphinine 6-oxide

C20H17O2P — CID 23594102

IUPAC6-[(4-methylphenyl)methyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
SMILESCc1ccc(CP2(=O)Oc3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C20H17O2P/c1-15-10-12-16(13-11-15)14-23(21)20-9-5-3-7-18(20)17-6-2-4-8-19(17)22-23/h2-13H,14H2,1H3
InChIKeyXDEUFFBJZRFHMC-UHFFFAOYSA-N
MW320.33 g/mol
LogP5.16
Rot. Bonds2

About 6-[(4-methylphenyl)methyl]benzo[c][2,1]benzoxaphosphinine 6-oxide

6-[(4-methylphenyl)methyl]benzo[c][2,1]benzoxaphosphinine 6-oxide (PubChem CID 23594102) has the molecular formula C20H17O2P and a molecular weight of 320.33 g/mol. Its IUPAC name is 6-[(4-methylphenyl)methyl]benzo[c][2,1]benzoxaphosphinine 6-oxide.

Molecular Properties

Compound Name6-[(4-methylphenyl)methyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
PubChem CID23594102
Molecular FormulaC20H17O2P
Molecular Weight320.33 g/mol
Exact Mass320.10
IUPAC Name6-[(4-methylphenyl)methyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
SMILESCc1ccc(CP2(=O)Oc3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C20H17O2P/c1-15-10-12-16(13-11-15)14-23(21)20-9-5-3-7-18(20)17-6-2-4-8-19(17)22-23/h2-13H,14H2,1H3
InChIKeyXDEUFFBJZRFHMC-UHFFFAOYSA-N
XLogP5.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.33
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-methylphenyl)methyl]benzo[c][2,1]benzoxaphosphinine 6-oxide?
The IUPAC name of 6-[(4-methylphenyl)methyl]benzo[c][2,1]benzoxaphosphinine 6-oxide (CID 23594102) is 6-[(4-methylphenyl)methyl]benzo[c][2,1]benzoxaphosphinine 6-oxide.
What is the SMILES notation for 6-[(4-methylphenyl)methyl]benzo[c][2,1]benzoxaphosphinine 6-oxide?
The canonical SMILES for 6-[(4-methylphenyl)methyl]benzo[c][2,1]benzoxaphosphinine 6-oxide is Cc1ccc(CP2(=O)Oc3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 6-[(4-methylphenyl)methyl]benzo[c][2,1]benzoxaphosphinine 6-oxide?
The InChIKey is XDEUFFBJZRFHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17O2P/c1-15-10-12-16(13-11-15)14-23(21)20-9-5-3-7-18(20)17-6-2-4-8-19(17)22-23/h2-13H,14H2,1H3.
What are the key properties of 6-[(4-methylphenyl)methyl]benzo[c][2,1]benzoxaphosphinine 6-oxide?
6-[(4-methylphenyl)methyl]benzo[c][2,1]benzoxaphosphinine 6-oxide has a molecular weight of 320.33 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methylphenyl)methyl]benzo[c][2,1]benzoxaphosphinine 6-oxide is sourced from PubChem (CID 23594102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).